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[ CAS No. 892845-59-9 ] {[proInfo.proName]}

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Chemical Structure| 892845-59-9
Chemical Structure| 892845-59-9
Structure of 892845-59-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 892845-59-9 ]

CAS No. :892845-59-9 MDL No. :MFCD11111892
Formula : C7H3BrClF3O Boiling Point : -
Linear Structure Formula :- InChI Key :RRRFVMOJVRRZMM-UHFFFAOYSA-N
M.W : 275.45 Pubchem ID :53414034
Synonyms :

Calculated chemistry of [ 892845-59-9 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 45.84
TPSA : 9.23 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.71 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.52
Log Po/w (XLOGP3) : 4.6
Log Po/w (WLOGP) : 5.26
Log Po/w (MLOGP) : 3.59
Log Po/w (SILICOS-IT) : 3.73
Consensus Log Po/w : 3.94

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -4.66
Solubility : 0.00609 mg/ml ; 0.0000221 mol/l
Class : Moderately soluble
Log S (Ali) : -4.52
Solubility : 0.00835 mg/ml ; 0.0000303 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.49
Solubility : 0.00889 mg/ml ; 0.0000323 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.93

Safety of [ 892845-59-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H320-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 892845-59-9 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 892845-59-9 ]

[ 892845-59-9 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 121-43-7 ]
  • [ 892845-59-9 ]
  • (2-chloro-4-(trifluoromethoxy)phenyl)boronic acid [ No CAS ]
YieldReaction ConditionsOperation in experiment
77% To a solution of 1-Bromo-2-Chloro-4-(trifluoromethoxy)benzene (300 mg) in dry THF (1.3 mL) was added isopropylmagnesium chloride lithium chloride complex solution (1.3 M in THF, 1.0 mL) at 0 C. and the resulting mixture was stirred at ambient temperature for 2 h. Trimethyl borate (244 muL) was added at 0 C. and the reaction mixture was stirred at ambient temperature for 1 h. HCl (0.1 M, 1 mL) was added and the mixture was extracted with EtOAc. The combined organic layers were dried and the volatiles were removed under reduced pressure to yield the desired compound (77% yield).
77% To a solution of 1 -Bromo-2-Chloro-4-(trifluoromethoxy)benzene (300 mg) in dry THF (1.3 mL) was added isopropylmagnesium chloride lithium chloride complex solution (1.3 M in THF, 1.0 mL) at 0 C and the resulting mixture was stirred at ambient temperature for 2 h. Trimethyl borate (244 pL) was added at 0 C and the reaction mixture was stirred at ambient temperature for 1 h. HCI (0.1 M, 1 mL) was added and the mixture was extracted with EtOAc. The combined organic layers were dried and the volatiles were removed under reduced pressure to yield the desired compound (77% yield).
  • 2
  • [ 124-38-9 ]
  • [ 892845-59-9 ]
  • 2-chloro-4-(trifluoromethoxy)benzoic acid [ No CAS ]
YieldReaction ConditionsOperation in experiment
<strong>[892845-59-9]1-bromo-2-chloro-4-(trifluoromethoxy)benzene</strong> (0.25 g, 0.91 mmol) was added to an flame dried 50 mL round-bottomed flask charged with a stir bar containing tetrahydrofuran (4.0 mL). The solution was placed under Ar2, cooled to -78 C. and n-butyllithium in hexanes (1.1 M, 0.83 mL) was added dropwise. The reaction proceeded for 5 min at -78 C. and then was quickly poured over dry ice. The solvents were evaporated in vacuo and the subsequent oil was partitioned between H2O and hexanes. The aqueous was washed with hexanes (3*10 mL) and then the aqueous was acidified with 1N HCl (10 mL). The product was extracted with EtOAc (3*20 mL), washed with brine (3*10 mL), dried over MgSO4, and concentrated in vacuo. 1H NMR (500 MHz, CDCl3-d) delta ppm 8.11 (d, J=8.7 Hz, 1H) 7.39 (d, J=1.7 Hz, 1H) 7.22 (dd, J=8.8, 1.7 Hz, 1H); HPLC Ret: 6.65 min.
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